4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-propylpyrimidine

• ChemBase编号: 531967
• 分子式: C21H33N7
• 平均质量: 383.53362
• 单一同位素质量: 383.27974409
• SMILES: n1(c(nnc1C1CCN(c2ncncc2CCC)CC1)CN1CCCC1)CC
• Canonical SMILES: CCCc1cncnc1N1CCC(CC1)c1nnc(n1CC)CN1CCCC1
• InChI: InChI=1S/C21H33N7/c1-3-7-18-14-22-16-23-20(18)27-12-8-17(9-13-27)21-25-24-19(28(21)4-2)15-26-10-5-6-11-26/h14,16-17H,3-13,15H2,1-2H3
• InChIKey: QZAGNZGVSRHWMB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-propylpyrimidine
• IUPAC传统名: 4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-1,2,4-triazol-3-yl]piperidin-1-yl}-5-propylpyrimidine
• 别名: 4-{4-[4-ethyl-5-(pyrrolidin-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidin-1-yl}-5-propylpyrimidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): 0.72537494
• LogD (pH = 7.4): 2.2911527
• Log P: 2.4694855
• 摩尔折射率: 116.1715 cm^3
• 极化性: 42.65793 Å^3
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.67
• LOG S: -3.27
• 极化表面积: 62.97 Å^2
• 可自由旋转的化学键: 7